REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lzq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT PTNVIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.801 120.618 119.800 0.029 0.000 2.325 2 Q HA 0.693 5.033 4.340 -0.000 0.000 0.262 2 Q C -1.178 174.844 176.000 0.037 0.000 0.968 2 Q CA -0.728 55.095 55.803 0.032 0.000 0.877 2 Q CB 1.126 29.887 28.738 0.038 0.000 1.253 2 Q HN 0.481 nan 8.270 nan 0.000 0.448 3 I N 4.076 124.667 120.570 0.034 0.000 2.389 3 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 3 I C -0.216 175.930 176.117 0.049 0.000 0.999 3 I CA -0.374 60.950 61.300 0.039 0.000 1.129 3 I CB 1.673 39.685 38.000 0.020 0.000 1.288 3 I HN 0.814 nan 8.210 nan 0.000 0.444 4 T N 4.384 118.990 114.554 0.087 0.000 2.847 4 T HA 0.409 4.759 4.350 -0.000 0.000 0.279 4 T C 0.518 175.238 174.700 0.035 0.000 0.984 4 T CA -0.690 61.471 62.100 0.101 0.000 0.988 4 T CB 1.381 70.416 68.868 0.279 0.000 1.040 4 T HN 0.603 nan 8.240 nan 0.000 0.528 5 L N -0.112 121.034 121.223 -0.129 0.000 2.872 5 L HA 0.331 4.671 4.340 -0.000 0.000 0.245 5 L C 0.973 177.686 176.870 -0.262 0.000 1.211 5 L CA -0.562 54.164 54.840 -0.190 0.000 1.013 5 L CB -0.322 41.602 42.059 -0.226 0.000 1.326 5 L HN 0.747 nan 8.230 nan 0.000 0.525 6 W N 0.115 121.413 121.300 -0.004 0.000 2.465 6 W HA -0.032 4.628 4.660 -0.001 0.000 0.268 6 W C 1.265 177.780 176.519 -0.006 0.000 1.242 6 W CA 0.290 57.632 57.345 -0.006 0.000 1.248 6 W CB 0.136 29.594 29.460 -0.003 0.000 1.118 6 W HN 0.169 nan 8.180 nan 0.000 0.587 7 Q N -0.268 119.629 119.800 0.162 0.000 2.496 7 Q HA 0.356 4.695 4.340 -0.000 0.000 0.286 7 Q C -0.109 175.912 176.000 0.036 0.000 1.103 7 Q CA -1.118 54.741 55.803 0.093 0.000 0.813 7 Q CB 1.208 30.002 28.738 0.093 0.000 1.444 7 Q HN -0.016 nan 8.270 nan 0.000 0.443 8 R N 2.040 122.552 120.500 0.021 0.000 2.570 8 R HA 0.102 4.442 4.340 -0.000 0.000 0.277 8 R C -1.808 174.495 176.300 0.005 0.000 1.039 8 R CA -0.995 55.106 56.100 0.002 0.000 1.065 8 R CB -0.120 30.180 30.300 0.000 0.000 0.964 8 R HN 0.259 nan 8.270 nan 0.000 0.428 9 P HA 0.073 nan 4.420 nan 0.000 0.237 9 P C -0.677 176.620 177.300 -0.005 0.000 1.788 9 P CA 0.208 63.306 63.100 -0.003 0.000 1.061 9 P CB 0.094 31.786 31.700 -0.013 0.000 1.967 10 L N 2.853 124.076 121.223 -0.000 0.000 2.312 10 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 10 L C 0.873 177.741 176.870 -0.003 0.000 1.070 10 L CA -0.777 54.061 54.840 -0.003 0.000 0.805 10 L CB 1.614 43.673 42.059 0.000 0.000 1.174 10 L HN 0.115 nan 8.230 nan 0.000 0.434 11 V N -0.736 119.173 119.914 -0.007 0.000 3.130 11 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 11 V C -0.216 175.874 176.094 -0.006 0.000 1.158 11 V CA -0.643 61.652 62.300 -0.008 0.000 1.029 11 V CB 1.967 33.780 31.823 -0.017 0.000 1.057 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.133 118.686 114.554 -0.002 0.000 2.771 12 T HA 0.690 5.039 4.350 -0.000 0.000 0.291 12 T C -0.057 174.642 174.700 -0.001 0.000 0.954 12 T CA 0.030 62.129 62.100 -0.001 0.000 1.045 12 T CB 0.438 69.308 68.868 0.003 0.000 0.917 12 T HN 0.940 nan 8.240 nan 0.000 0.484 13 I N 0.044 120.612 120.570 -0.004 0.000 2.846 13 I HA 0.753 4.923 4.170 -0.000 0.000 0.307 13 I C -0.731 175.383 176.117 -0.005 0.000 1.053 13 I CA -1.204 60.093 61.300 -0.004 0.000 1.050 13 I CB 2.270 40.264 38.000 -0.010 0.000 1.239 13 I HN 0.366 nan 8.210 nan 0.000 0.439 14 K N 5.790 126.188 120.400 -0.003 0.000 2.502 14 K HA 0.653 4.972 4.320 -0.000 0.000 0.254 14 K C -1.946 174.647 176.600 -0.011 0.000 0.947 14 K CA -0.664 55.619 56.287 -0.006 0.000 0.834 14 K CB 2.097 34.597 32.500 -0.000 0.000 1.112 14 K HN 0.851 nan 8.250 nan 0.000 0.427 15 I N 2.817 123.374 120.570 -0.022 0.000 2.571 15 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 15 I C 0.232 176.322 176.117 -0.044 0.000 1.115 15 I CA 0.107 61.387 61.300 -0.033 0.000 1.045 15 I CB 1.708 39.682 38.000 -0.043 0.000 1.238 15 I HN 0.899 nan 8.210 nan 0.000 0.424 16 G N 4.632 113.406 108.800 -0.044 0.000 2.221 16 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.265 16 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.265 16 G C 1.028 175.908 174.900 -0.034 0.000 1.041 16 G CA 0.455 45.526 45.100 -0.049 0.000 0.807 16 G HN 2.056 nan 8.290 nan 0.000 0.502 17 G N -2.057 106.729 108.800 -0.023 0.000 2.179 17 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 17 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 17 G C 0.274 175.164 174.900 -0.018 0.000 0.977 17 G CA 1.266 46.355 45.100 -0.017 0.000 0.641 17 G HN 1.330 nan 8.290 nan 0.000 0.533 18 Q N -0.369 119.417 119.800 -0.023 0.000 2.266 18 Q HA 0.747 5.087 4.340 -0.000 0.000 0.261 18 Q C -0.044 175.944 176.000 -0.020 0.000 0.985 18 Q CA -0.807 54.983 55.803 -0.022 0.000 0.873 18 Q CB 1.990 30.710 28.738 -0.030 0.000 1.306 18 Q HN 0.327 nan 8.270 nan 0.000 0.447 19 L N 1.984 123.197 121.223 -0.015 0.000 2.289 19 L HA 0.544 4.884 4.340 -0.000 0.000 0.285 19 L C -0.248 176.613 176.870 -0.014 0.000 1.049 19 L CA -0.355 54.478 54.840 -0.012 0.000 0.804 19 L CB 0.836 42.891 42.059 -0.008 0.000 1.195 19 L HN 0.493 nan 8.230 nan 0.000 0.428 20 K N 1.622 122.014 120.400 -0.014 0.000 2.495 20 K HA 0.515 4.835 4.320 -0.000 0.000 0.268 20 K C -1.394 175.199 176.600 -0.012 0.000 1.008 20 K CA -0.939 55.339 56.287 -0.015 0.000 0.882 20 K CB 2.420 34.908 32.500 -0.021 0.000 1.443 20 K HN 0.320 nan 8.250 nan 0.000 0.447 21 E N 0.498 120.691 120.200 -0.012 0.000 2.166 21 E HA 0.649 4.999 4.350 -0.000 0.000 0.275 21 E C -1.738 174.854 176.600 -0.012 0.000 0.941 21 E CA -0.499 55.895 56.400 -0.010 0.000 0.784 21 E CB 1.730 31.425 29.700 -0.007 0.000 1.115 21 E HN 0.603 nan 8.360 nan 0.000 0.399 22 A N 3.385 126.198 122.820 -0.012 0.000 2.498 22 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 22 A C -1.750 175.826 177.584 -0.013 0.000 1.075 22 A CA -0.782 51.246 52.037 -0.013 0.000 0.714 22 A CB 1.121 20.112 19.000 -0.015 0.000 1.299 22 A HN 0.574 nan 8.150 nan 0.000 0.407 23 L N 1.648 122.863 121.223 -0.013 0.000 2.264 23 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 23 L C -0.717 176.144 176.870 -0.016 0.000 1.044 23 L CA -0.232 54.600 54.840 -0.014 0.000 0.807 23 L CB 0.646 42.697 42.059 -0.013 0.000 1.192 23 L HN 0.595 nan 8.230 nan 0.000 0.425 24 L N 5.045 126.257 121.223 -0.018 0.000 2.456 24 L HA 0.218 4.557 4.340 -0.000 0.000 0.277 24 L C -0.433 176.426 176.870 -0.019 0.000 1.124 24 L CA 0.048 54.876 54.840 -0.020 0.000 0.880 24 L CB 0.179 42.224 42.059 -0.024 0.000 1.192 24 L HN 0.611 nan 8.230 nan 0.000 0.463 25 D N 1.849 122.239 120.400 -0.016 0.000 2.461 25 D HA 0.119 4.758 4.640 -0.000 0.000 0.240 25 D C 1.199 177.492 176.300 -0.011 0.000 1.094 25 D CA -0.414 53.577 54.000 -0.015 0.000 0.868 25 D CB 1.419 42.212 40.800 -0.012 0.000 1.062 25 D HN 0.557 nan 8.370 nan 0.000 0.530 26 T N -0.148 114.399 114.554 -0.012 0.000 3.007 26 T HA 0.008 4.358 4.350 -0.000 0.000 0.270 26 T C 1.665 176.363 174.700 -0.005 0.000 1.107 26 T CA 0.619 62.715 62.100 -0.006 0.000 1.118 26 T CB 0.041 68.907 68.868 -0.003 0.000 0.889 26 T HN 0.317 nan 8.240 nan 0.000 0.506 27 G N 0.550 109.344 108.800 -0.009 0.000 3.088 27 G HA2 0.528 4.488 3.960 -0.000 0.000 0.212 27 G HA3 0.528 4.488 3.960 -0.000 0.000 0.212 27 G C 0.312 175.210 174.900 -0.002 0.000 1.173 27 G CA -0.020 45.076 45.100 -0.007 0.000 0.779 27 G HN 0.805 nan 8.290 nan 0.000 0.540 28 A N 0.291 123.110 122.820 -0.001 0.000 2.287 28 A HA 0.548 4.868 4.320 -0.000 0.000 0.317 28 A C 0.602 178.190 177.584 0.006 0.000 1.220 28 A CA -0.554 51.484 52.037 0.003 0.000 0.835 28 A CB 1.019 20.020 19.000 0.001 0.000 1.180 28 A HN 0.062 nan 8.150 nan 0.000 0.500 29 D N 0.969 121.375 120.400 0.009 0.000 2.183 29 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 29 D C -0.142 176.166 176.300 0.013 0.000 0.969 29 D CA 1.327 55.334 54.000 0.011 0.000 0.842 29 D CB 0.270 41.078 40.800 0.013 0.000 0.957 29 D HN 0.607 nan 8.370 nan 0.000 0.484 30 D N 0.065 120.474 120.400 0.015 0.000 2.340 30 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 30 D C -0.215 176.094 176.300 0.015 0.000 0.988 30 D CA -0.236 53.775 54.000 0.018 0.000 0.959 30 D CB 1.563 42.377 40.800 0.024 0.000 1.226 30 D HN -0.272 nan 8.370 nan 0.000 0.509 31 T N 0.617 115.182 114.554 0.017 0.000 2.749 31 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 31 T C -0.150 174.558 174.700 0.014 0.000 0.970 31 T CA -0.521 61.586 62.100 0.012 0.000 0.980 31 T CB 0.825 69.700 68.868 0.011 0.000 0.924 31 T HN 0.049 nan 8.240 nan 0.000 0.456 32 V N 5.470 125.387 119.914 0.006 0.000 2.487 32 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 32 V C -0.349 175.740 176.094 -0.008 0.000 1.028 32 V CA -0.940 61.362 62.300 0.004 0.000 0.860 32 V CB 1.483 33.309 31.823 0.005 0.000 0.991 32 V HN 0.725 nan 8.190 nan 0.000 0.427 33 L N 3.105 124.319 121.223 -0.015 0.000 2.334 33 L HA 0.591 4.931 4.340 -0.000 0.000 0.276 33 L C 0.543 177.394 176.870 -0.032 0.000 1.014 33 L CA -0.723 54.101 54.840 -0.028 0.000 0.815 33 L CB 1.908 43.942 42.059 -0.042 0.000 1.268 33 L HN 0.629 nan 8.230 nan 0.000 0.428 34 E N 1.322 121.503 120.200 -0.032 0.000 2.447 34 E HA -0.004 4.346 4.350 -0.000 0.000 0.259 34 E C -0.422 176.152 176.600 -0.043 0.000 1.196 34 E CA -0.492 55.888 56.400 -0.033 0.000 0.995 34 E CB 0.389 30.072 29.700 -0.029 0.000 0.974 34 E HN 0.360 nan 8.360 nan 0.000 0.465 35 E N 0.974 121.149 120.200 -0.042 0.000 2.765 35 E HA -0.090 4.260 4.350 -0.000 0.000 0.256 35 E C -0.269 176.296 176.600 -0.058 0.000 0.935 35 E CA 1.065 57.435 56.400 -0.050 0.000 0.954 35 E CB 0.210 29.886 29.700 -0.040 0.000 0.908 35 E HN 0.366 nan 8.360 nan 0.000 0.500 36 M N 1.266 120.819 119.600 -0.079 0.000 2.465 36 M HA 0.148 4.628 4.480 -0.000 0.000 0.284 36 M C -1.060 175.171 176.300 -0.115 0.000 1.212 36 M CA -0.561 54.684 55.300 -0.093 0.000 0.910 36 M CB 1.945 34.480 32.600 -0.108 0.000 1.725 36 M HN 0.284 nan 8.290 nan 0.000 0.477 37 S N 3.665 119.309 115.700 -0.093 0.000 2.701 37 S HA 0.453 4.922 4.470 -0.000 0.000 0.317 37 S C -0.641 173.880 174.600 -0.132 0.000 1.149 37 S CA -0.685 57.465 58.200 -0.082 0.000 1.052 37 S CB -0.346 62.827 63.200 -0.045 0.000 1.257 37 S HN 0.530 nan 8.310 nan 0.000 0.532 38 L N 3.956 125.043 121.223 -0.226 0.000 2.334 38 L HA 0.793 5.133 4.340 -0.000 0.000 0.270 38 L C -2.284 174.482 176.870 -0.173 0.000 1.018 38 L CA -1.708 52.918 54.840 -0.357 0.000 0.811 38 L CB 1.129 42.637 42.059 -0.919 0.000 1.271 38 L HN 0.443 nan 8.230 nan 0.000 0.443 39 P HA 0.779 nan 4.420 nan 0.000 0.298 39 P C -0.794 176.615 177.300 0.181 0.000 1.341 39 P CA -0.349 62.792 63.100 0.068 0.000 0.988 39 P CB 2.228 33.948 31.700 0.033 0.000 1.265 40 G N 1.562 110.508 108.800 0.243 0.000 2.362 40 G HA2 0.102 4.062 3.960 -0.000 0.000 0.517 40 G HA3 0.102 4.062 3.960 -0.000 0.000 0.517 40 G C -1.129 173.962 174.900 0.319 0.000 1.256 40 G CA -0.770 44.481 45.100 0.252 0.000 1.027 40 G HN 0.840 nan 8.290 nan 0.000 0.491 41 R N -0.156 120.470 120.500 0.209 0.000 2.549 41 R HA 0.907 5.247 4.340 -0.000 0.000 0.267 41 R C 0.418 176.762 176.300 0.074 0.000 1.045 41 R CA -0.229 55.926 56.100 0.092 0.000 1.115 41 R CB 0.656 30.942 30.300 -0.022 0.000 1.121 41 R HN 1.395 nan 8.270 nan 0.000 0.543 42 W N -1.531 119.615 121.300 -0.257 0.000 2.874 42 W HA 0.587 5.247 4.660 -0.001 0.000 0.403 42 W C -1.740 174.643 176.519 -0.226 0.000 1.144 42 W CA -1.063 56.044 57.345 -0.396 0.000 1.175 42 W CB 0.830 29.771 29.460 -0.865 0.000 1.483 42 W HN 0.642 nan 8.180 nan 0.000 0.591 43 K N 0.350 120.863 120.400 0.188 0.000 2.523 43 K HA 0.562 4.882 4.320 -0.000 0.000 0.257 43 K C -3.089 173.720 176.600 0.348 0.000 0.932 43 K CA -1.820 54.505 56.287 0.065 0.000 0.812 43 K CB 2.652 35.145 32.500 -0.011 0.000 1.326 43 K HN -0.160 nan 8.250 nan 0.000 0.433 44 P HA 0.103 nan 4.420 nan 0.000 0.270 44 P C -1.194 176.193 177.300 0.145 0.000 1.223 44 P CA -0.343 62.939 63.100 0.304 0.000 0.785 44 P CB 0.548 32.388 31.700 0.233 0.000 0.923 45 K N 0.915 121.381 120.400 0.110 0.000 2.625 45 K HA 0.516 4.836 4.320 -0.000 0.000 0.284 45 K C -1.688 174.948 176.600 0.061 0.000 0.984 45 K CA -0.613 55.714 56.287 0.066 0.000 0.865 45 K CB 1.238 33.774 32.500 0.060 0.000 1.468 45 K HN 0.319 nan 8.250 nan 0.000 0.407 46 M N 4.330 123.956 119.600 0.043 0.000 2.464 46 M HA 0.511 4.991 4.480 -0.000 0.000 0.308 46 M C -0.551 175.788 176.300 0.065 0.000 1.127 46 M CA -0.929 54.409 55.300 0.063 0.000 0.913 46 M CB 1.655 34.252 32.600 -0.005 0.000 1.689 46 M HN 0.613 nan 8.290 nan 0.000 0.445 47 I N -0.989 119.643 120.570 0.103 0.000 2.828 47 I HA 1.011 5.181 4.170 -0.000 0.000 0.302 47 I C -0.283 175.906 176.117 0.119 0.000 1.101 47 I CA -0.877 60.473 61.300 0.083 0.000 1.031 47 I CB 2.342 40.377 38.000 0.059 0.000 1.231 47 I HN 0.662 nan 8.210 nan 0.000 0.427 48 G N 1.203 110.057 108.800 0.090 0.000 2.498 48 G HA2 0.830 4.790 3.960 -0.000 0.000 0.312 48 G HA3 0.830 4.790 3.960 -0.000 0.000 0.312 48 G C -0.800 174.133 174.900 0.055 0.000 1.230 48 G CA -0.600 44.558 45.100 0.097 0.000 0.968 48 G HN 1.126 nan 8.290 nan 0.000 0.481 49 G N -0.895 107.931 108.800 0.043 0.000 2.731 49 G HA2 0.472 4.431 3.960 -0.000 0.000 0.309 49 G HA3 0.472 4.431 3.960 -0.000 0.000 0.309 49 G C -1.436 173.473 174.900 0.015 0.000 1.273 49 G CA -0.762 44.352 45.100 0.022 0.000 0.798 49 G HN 0.607 nan 8.290 nan 0.000 0.509 50 I N 1.149 121.721 120.570 0.003 0.000 2.588 50 I HA 0.453 4.622 4.170 -0.000 0.000 0.283 50 I C 1.422 177.534 176.117 -0.008 0.000 1.119 50 I CA 2.053 63.352 61.300 -0.001 0.000 1.419 50 I CB 1.101 39.096 38.000 -0.008 0.000 1.394 50 I HN 1.395 nan 8.210 nan 0.000 0.562 51 G N 3.413 112.207 108.800 -0.009 0.000 2.397 51 G HA2 0.084 4.044 3.960 -0.000 0.000 0.211 51 G HA3 0.084 4.044 3.960 -0.000 0.000 0.211 51 G C 0.490 175.370 174.900 -0.034 0.000 1.077 51 G CA -0.175 44.910 45.100 -0.025 0.000 0.649 51 G HN 1.573 nan 8.290 nan 0.000 0.511 52 G N -0.749 108.042 108.800 -0.015 0.000 2.347 52 G HA2 0.591 4.551 3.960 -0.000 0.000 0.224 52 G HA3 0.591 4.551 3.960 -0.000 0.000 0.224 52 G C -0.753 174.179 174.900 0.054 0.000 1.318 52 G CA 0.131 45.226 45.100 -0.008 0.000 1.016 52 G HN 1.807 nan 8.290 nan 0.000 0.469 53 F N 0.550 120.500 119.950 0.000 0.000 2.561 53 F HA 0.907 5.433 4.527 -0.000 0.000 0.321 53 F C -0.186 175.615 175.800 0.001 0.000 1.065 53 F CA -1.561 56.440 58.000 0.002 0.000 0.934 53 F CB 1.523 40.525 39.000 0.004 0.000 1.215 53 F HN 0.792 nan 8.300 nan 0.000 0.471 54 I N -0.282 120.423 120.570 0.224 0.000 2.934 54 I HA 0.623 4.793 4.170 -0.000 0.000 0.306 54 I C -1.389 174.852 176.117 0.207 0.000 1.110 54 I CA -1.248 60.128 61.300 0.126 0.000 1.019 54 I CB 2.376 40.391 38.000 0.025 0.000 1.227 54 I HN 0.763 nan 8.210 nan 0.000 0.434 55 K N 3.393 123.885 120.400 0.153 0.000 2.159 55 K HA 0.742 5.061 4.320 -0.000 0.000 0.266 55 K C -1.013 175.617 176.600 0.050 0.000 0.975 55 K CA -0.663 55.696 56.287 0.119 0.000 0.865 55 K CB 1.792 34.367 32.500 0.126 0.000 1.087 55 K HN 0.678 nan 8.250 nan 0.000 0.446 56 V N 0.585 120.518 119.914 0.031 0.000 3.078 56 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 56 V C -0.967 175.084 176.094 -0.072 0.000 1.138 56 V CA -1.251 61.035 62.300 -0.022 0.000 1.007 56 V CB 1.785 33.611 31.823 0.004 0.000 1.045 56 V HN 0.764 nan 8.190 nan 0.000 0.432 57 R N 2.076 122.448 120.500 -0.214 0.000 2.349 57 R HA 0.498 4.838 4.340 -0.000 0.000 0.299 57 R C -0.594 175.608 176.300 -0.164 0.000 1.027 57 R CA -0.464 55.365 56.100 -0.452 0.000 0.958 57 R CB 1.561 31.130 30.300 -1.218 0.000 1.047 57 R HN 0.908 nan 8.270 nan 0.000 0.468 58 Q N 3.455 123.226 119.800 -0.050 0.000 2.372 58 Q HA 0.211 4.551 4.340 -0.000 0.000 0.259 58 Q C -1.516 174.466 176.000 -0.031 0.000 0.993 58 Q CA -0.540 55.280 55.803 0.028 0.000 0.854 58 Q CB 0.829 29.610 28.738 0.071 0.000 1.231 58 Q HN 0.559 nan 8.270 nan 0.000 0.462 59 Y N 2.530 122.883 120.300 0.089 0.000 2.328 59 Y HA 0.294 4.844 4.550 -0.000 0.000 0.337 59 Y C -0.221 175.720 175.900 0.069 0.000 1.008 59 Y CA -0.701 57.458 58.100 0.100 0.000 1.129 59 Y CB 1.360 39.853 38.460 0.056 0.000 1.185 59 Y HN 0.619 nan 8.280 nan 0.000 0.476 60 D N 1.000 121.515 120.400 0.190 0.000 2.332 60 D HA 0.187 4.827 4.640 -0.000 0.000 0.252 60 D C -0.308 176.061 176.300 0.114 0.000 1.050 60 D CA -0.663 53.411 54.000 0.124 0.000 0.970 60 D CB 0.915 41.764 40.800 0.081 0.000 1.141 60 D HN 0.466 nan 8.370 nan 0.000 0.485 61 Q N -0.083 119.764 119.800 0.080 0.000 2.431 61 Q HA -0.166 4.174 4.340 -0.000 0.000 0.344 61 Q C -1.359 174.680 176.000 0.065 0.000 1.384 61 Q CA 0.401 56.242 55.803 0.063 0.000 0.984 61 Q CB -0.934 27.837 28.738 0.055 0.000 1.204 61 Q HN 0.275 nan 8.270 nan 0.000 0.392 62 I N 1.614 122.221 120.570 0.063 0.000 2.359 62 I HA 0.280 4.449 4.170 -0.000 0.000 0.294 62 I C 0.276 176.409 176.117 0.025 0.000 0.987 62 I CA -0.970 60.356 61.300 0.043 0.000 1.225 62 I CB 1.145 39.164 38.000 0.031 0.000 1.366 62 I HN 0.380 nan 8.210 nan 0.000 0.466 63 L N 8.206 129.438 121.223 0.016 0.000 2.331 63 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 63 L C -0.514 176.359 176.870 0.005 0.000 1.106 63 L CA 0.382 55.230 54.840 0.013 0.000 0.824 63 L CB 0.604 42.670 42.059 0.012 0.000 1.142 63 L HN 0.556 nan 8.230 nan 0.000 0.443 64 I N 3.785 124.362 120.570 0.011 0.000 2.722 64 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 64 I C -1.341 174.787 176.117 0.018 0.000 1.161 64 I CA -0.511 60.793 61.300 0.006 0.000 1.032 64 I CB 1.964 39.966 38.000 0.003 0.000 1.244 64 I HN 0.767 nan 8.210 nan 0.000 0.421 65 E N 7.525 127.735 120.200 0.017 0.000 2.129 65 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 65 E C -1.523 175.094 176.600 0.029 0.000 0.900 65 E CA -0.567 55.853 56.400 0.033 0.000 0.755 65 E CB 1.343 31.060 29.700 0.028 0.000 1.117 65 E HN 0.527 nan 8.360 nan 0.000 0.410 66 I N 4.388 124.981 120.570 0.038 0.000 2.355 66 I HA 0.190 4.359 4.170 -0.000 0.000 0.288 66 I C -0.073 176.051 176.117 0.013 0.000 0.999 66 I CA -0.921 60.382 61.300 0.005 0.000 1.163 66 I CB 1.347 39.329 38.000 -0.030 0.000 1.316 66 I HN 0.736 nan 8.210 nan 0.000 0.454 67 C N 5.626 124.937 119.300 0.018 0.000 3.886 67 C HA -0.171 4.289 4.460 -0.000 0.000 0.295 67 C C 1.673 176.758 174.990 0.158 0.000 1.411 67 C CA 0.760 59.806 59.018 0.046 0.000 2.059 67 C CB -2.619 25.116 27.740 -0.007 0.000 1.329 67 C HN 1.309 nan 8.230 nan 0.000 0.670 68 G N -1.252 107.628 108.800 0.133 0.000 2.234 68 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 68 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 68 G C -0.092 174.906 174.900 0.163 0.000 0.987 68 G CA 0.555 45.737 45.100 0.135 0.000 0.625 68 G HN 0.892 nan 8.290 nan 0.000 0.532 69 H N 1.362 120.434 119.070 0.003 0.000 2.604 69 H HA 0.393 4.949 4.556 0.000 0.000 0.306 69 H C 0.148 175.478 175.328 0.003 0.000 1.075 69 H CA -0.398 55.652 56.048 0.004 0.000 1.357 69 H CB 0.819 30.583 29.762 0.005 0.000 1.426 69 H HN 0.208 nan 8.280 nan 0.000 0.470 70 K N 2.798 123.259 120.400 0.102 0.000 2.174 70 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 70 K C -0.288 176.350 176.600 0.064 0.000 1.015 70 K CA -0.548 55.776 56.287 0.062 0.000 0.933 70 K CB 1.573 34.091 32.500 0.031 0.000 1.025 70 K HN 0.372 nan 8.250 nan 0.000 0.463 71 V N -0.311 119.633 119.914 0.049 0.000 3.147 71 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 71 V C -0.871 175.242 176.094 0.032 0.000 1.209 71 V CA -1.096 61.229 62.300 0.042 0.000 1.023 71 V CB 1.756 33.605 31.823 0.043 0.000 1.059 71 V HN 0.654 nan 8.190 nan 0.000 0.435 72 I N 1.737 122.325 120.570 0.030 0.000 2.498 72 I HA 0.910 5.079 4.170 -0.000 0.000 0.290 72 I C 0.494 176.630 176.117 0.032 0.000 1.032 72 I CA -0.087 61.231 61.300 0.030 0.000 1.073 72 I CB 1.894 39.911 38.000 0.029 0.000 1.251 72 I HN 1.184 nan 8.210 nan 0.000 0.426 73 G N 3.253 112.075 108.800 0.037 0.000 2.489 73 G HA2 0.355 4.314 3.960 -0.000 0.000 0.305 73 G HA3 0.355 4.314 3.960 -0.000 0.000 0.305 73 G C -1.346 173.586 174.900 0.053 0.000 1.311 73 G CA -0.443 44.681 45.100 0.040 0.000 0.813 73 G HN 0.346 nan 8.290 nan 0.000 0.480 74 T N 0.024 114.611 114.554 0.055 0.000 2.897 74 T HA 0.575 4.925 4.350 -0.000 0.000 0.294 74 T C -0.310 174.433 174.700 0.072 0.000 1.004 74 T CA -0.107 62.038 62.100 0.075 0.000 1.106 74 T CB 1.525 70.432 68.868 0.066 0.000 0.949 74 T HN 0.531 nan 8.240 nan 0.000 0.520 75 V N 3.898 123.873 119.914 0.103 0.000 2.789 75 V HA 0.494 4.614 4.120 -0.000 0.000 0.311 75 V C -0.615 175.555 176.094 0.127 0.000 1.073 75 V CA -0.922 61.427 62.300 0.082 0.000 0.921 75 V CB 1.973 33.822 31.823 0.042 0.000 1.009 75 V HN 0.694 nan 8.190 nan 0.000 0.426 76 L N 4.488 125.760 121.223 0.081 0.000 2.322 76 L HA 0.735 5.074 4.340 -0.000 0.000 0.281 76 L C -0.863 176.036 176.870 0.048 0.000 1.014 76 L CA -0.862 54.026 54.840 0.080 0.000 0.815 76 L CB 1.911 43.999 42.059 0.048 0.000 1.247 76 L HN 0.322 nan 8.230 nan 0.000 0.421 77 V N 1.890 121.833 119.914 0.049 0.000 2.448 77 V HA 0.949 5.069 4.120 -0.000 0.000 0.295 77 V C 0.355 176.423 176.094 -0.043 0.000 1.025 77 V CA -0.242 62.054 62.300 -0.007 0.000 0.859 77 V CB 1.294 33.108 31.823 -0.016 0.000 0.988 77 V HN 1.017 nan 8.190 nan 0.000 0.431 78 G N 4.674 113.450 108.800 -0.039 0.000 2.427 78 G HA2 0.463 4.423 3.960 -0.000 0.000 0.306 78 G HA3 0.463 4.423 3.960 -0.000 0.000 0.306 78 G C -3.116 171.766 174.900 -0.030 0.000 1.280 78 G CA -0.511 44.565 45.100 -0.040 0.000 0.837 78 G HN 0.403 nan 8.290 nan 0.000 0.482 79 P HA 0.189 nan 4.420 nan 0.000 0.226 79 P C 0.056 177.341 177.300 -0.024 0.000 1.783 79 P CA 0.417 63.502 63.100 -0.025 0.000 0.980 79 P CB -0.089 31.595 31.700 -0.027 0.000 1.967 80 T N 1.139 115.680 114.554 -0.021 0.000 2.875 80 T HA 0.359 4.709 4.350 -0.000 0.000 0.284 80 T C -1.512 173.175 174.700 -0.021 0.000 0.995 80 T CA -2.145 59.944 62.100 -0.019 0.000 1.060 80 T CB 0.949 69.808 68.868 -0.014 0.000 0.967 80 T HN -0.077 nan 8.240 nan 0.000 0.476 81 P HA 0.065 nan 4.420 nan 0.000 0.215 81 P C 0.402 177.692 177.300 -0.018 0.000 1.153 81 P CA 0.847 63.935 63.100 -0.020 0.000 0.853 81 P CB 0.172 31.861 31.700 -0.019 0.000 0.788 82 T N -1.236 113.308 114.554 -0.016 0.000 2.906 82 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 82 T C -0.861 173.830 174.700 -0.015 0.000 1.075 82 T CA -0.992 61.099 62.100 -0.015 0.000 1.005 82 T CB 0.408 69.267 68.868 -0.014 0.000 1.136 82 T HN -0.274 nan 8.240 nan 0.000 0.498 83 N N 2.065 120.756 118.700 -0.016 0.000 2.470 83 N HA 0.372 5.112 4.740 -0.000 0.000 0.268 83 N C -0.320 175.181 175.510 -0.014 0.000 1.136 83 N CA -0.108 52.932 53.050 -0.017 0.000 0.961 83 N CB 1.342 39.818 38.487 -0.019 0.000 1.067 83 N HN 0.563 nan 8.380 nan 0.000 0.468 84 V N 0.199 120.106 119.914 -0.011 0.000 2.540 84 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 84 V C -0.279 175.810 176.094 -0.008 0.000 1.035 84 V CA -0.956 61.338 62.300 -0.010 0.000 0.873 84 V CB 1.828 33.647 31.823 -0.007 0.000 0.992 84 V HN 0.283 nan 8.190 nan 0.000 0.428 85 I N 5.057 125.621 120.570 -0.010 0.000 2.307 85 I HA 0.595 4.765 4.170 -0.000 0.000 0.289 85 I C 1.058 177.171 176.117 -0.007 0.000 1.021 85 I CA 0.295 61.589 61.300 -0.010 0.000 1.224 85 I CB 0.638 38.629 38.000 -0.016 0.000 1.376 85 I HN 0.938 nan 8.210 nan 0.000 0.470 86 G N 5.696 114.495 108.800 -0.002 0.000 2.537 86 G HA2 0.345 4.304 3.960 -0.000 0.000 0.297 86 G HA3 0.345 4.304 3.960 -0.000 0.000 0.297 86 G C 0.882 175.783 174.900 0.001 0.000 1.310 86 G CA -0.520 44.581 45.100 0.001 0.000 1.027 86 G HN 0.569 nan 8.290 nan 0.000 0.505 87 R N -0.471 120.032 120.500 0.004 0.000 2.193 87 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 87 R C 2.322 178.626 176.300 0.008 0.000 1.110 87 R CA 1.564 57.667 56.100 0.005 0.000 0.988 87 R CB -0.299 30.005 30.300 0.007 0.000 0.871 87 R HN 0.797 nan 8.270 nan 0.000 0.458 88 N N 0.338 119.045 118.700 0.011 0.000 2.223 88 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 88 N C 1.516 177.035 175.510 0.014 0.000 1.016 88 N CA 1.056 54.115 53.050 0.014 0.000 0.863 88 N CB -0.129 38.369 38.487 0.019 0.000 0.983 88 N HN 0.192 nan 8.380 nan 0.000 0.429 89 L N -0.372 120.857 121.223 0.010 0.000 2.357 89 L HA 0.201 4.541 4.340 -0.000 0.000 0.211 89 L C 2.112 178.982 176.870 -0.001 0.000 1.075 89 L CA 0.051 54.895 54.840 0.008 0.000 0.830 89 L CB -0.192 41.870 42.059 0.005 0.000 0.996 89 L HN 0.170 nan 8.230 nan 0.000 0.467 90 L N 0.243 121.462 121.223 -0.006 0.000 2.083 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 90 L C 2.833 179.698 176.870 -0.007 0.000 1.083 90 L CA 1.968 56.799 54.840 -0.015 0.000 0.752 90 L CB -1.010 41.041 42.059 -0.013 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.651 110.905 114.554 0.003 0.000 2.788 91 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 91 T C 1.797 176.506 174.700 0.016 0.000 1.044 91 T CA 1.113 63.218 62.100 0.009 0.000 1.139 91 T CB -0.282 68.593 68.868 0.011 0.000 0.867 91 T HN 0.157 nan 8.240 nan 0.000 0.454 92 Q N 1.182 120.992 119.800 0.018 0.000 2.291 92 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 92 Q C 1.995 178.025 176.000 0.050 0.000 0.976 92 Q CA 1.146 56.968 55.803 0.031 0.000 0.875 92 Q CB -0.509 28.247 28.738 0.031 0.000 0.927 92 Q HN 0.940 nan 8.270 nan 0.000 0.450 93 I N -5.444 115.144 120.570 0.029 0.000 3.941 93 I HA 0.443 4.613 4.170 -0.000 0.000 0.335 93 I C 0.742 176.882 176.117 0.039 0.000 1.402 93 I CA 0.308 61.636 61.300 0.047 0.000 1.112 93 I CB -0.008 37.910 38.000 -0.137 0.000 1.043 93 I HN 0.105 nan 8.210 nan 0.000 0.395 94 G N 2.000 110.820 108.800 0.032 0.000 2.273 94 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.280 94 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.280 94 G C 0.204 175.110 174.900 0.010 0.000 1.047 94 G CA 0.242 45.358 45.100 0.028 0.000 0.869 94 G HN 0.655 nan 8.290 nan 0.000 0.502 95 C N 1.730 121.024 119.300 -0.009 0.000 2.585 95 C HA 0.816 5.276 4.460 -0.000 0.000 0.406 95 C C 1.185 176.173 174.990 -0.003 0.000 1.312 95 C CA 0.656 59.664 59.018 -0.017 0.000 1.924 95 C CB -0.299 27.421 27.740 -0.034 0.000 2.578 95 C HN 1.118 nan 8.230 nan 0.000 0.580 96 T N 4.652 119.207 114.554 0.002 0.000 2.916 96 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 96 T C -0.834 173.878 174.700 0.019 0.000 1.064 96 T CA -0.808 61.297 62.100 0.009 0.000 1.011 96 T CB 1.065 69.935 68.868 0.003 0.000 1.152 96 T HN 0.639 nan 8.240 nan 0.000 0.510 97 L N 1.910 123.154 121.223 0.035 0.000 2.322 97 L HA 0.580 4.920 4.340 -0.000 0.000 0.279 97 L C -0.059 176.855 176.870 0.073 0.000 1.036 97 L CA -0.892 53.993 54.840 0.074 0.000 0.807 97 L CB 1.227 43.354 42.059 0.114 0.000 1.226 97 L HN 0.702 nan 8.230 nan 0.000 0.433 98 N N 3.665 122.426 118.700 0.102 0.000 2.310 98 N HA 0.639 5.379 4.740 -0.000 0.000 0.292 98 N C -1.267 174.336 175.510 0.154 0.000 1.049 98 N CA -0.316 52.757 53.050 0.038 0.000 0.849 98 N CB 2.861 41.356 38.487 0.014 0.000 1.532 98 N HN 0.422 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.947 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574